2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-4-(pyridin-2-ylmethyl)cyclopentane-1,3-dione

C25H22FNO2 — CID 66683915

IUPAC2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-4-(pyridin-2-ylmethyl)cyclopentane-1,3-dione
SMILESCc1cc(-c2ccc(F)cc2)cc(C)c1C1C(=O)CC(Cc2ccccn2)C1=O
InChIInChI=1S/C25H22FNO2/c1-15-11-18(17-6-8-20(26)9-7-17)12-16(2)23(15)24-22(28)14-19(25(24)29)13-21-5-3-4-10-27-21/h3-12,19,24H,13-14H2,1-2H3
InChIKeyXIWUXAVSUFXMJW-UHFFFAOYSA-N
MW387.45 g/mol
LogP4.99
Rot. Bonds4

About 2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-4-(pyridin-2-ylmethyl)cyclopentane-1,3-dione

2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-4-(pyridin-2-ylmethyl)cyclopentane-1,3-dione (PubChem CID 66683915) has the molecular formula C25H22FNO2 and a molecular weight of 387.45 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-4-(pyridin-2-ylmethyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-4-(pyridin-2-ylmethyl)cyclopentane-1,3-dione
PubChem CID66683915
Molecular FormulaC25H22FNO2
Molecular Weight387.45 g/mol
Exact Mass387.16
IUPAC Name2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-4-(pyridin-2-ylmethyl)cyclopentane-1,3-dione
SMILESCc1cc(-c2ccc(F)cc2)cc(C)c1C1C(=O)CC(Cc2ccccn2)C1=O
InChIInChI=1S/C25H22FNO2/c1-15-11-18(17-6-8-20(26)9-7-17)12-16(2)23(15)24-22(28)14-19(25(24)29)13-21-5-3-4-10-27-21/h3-12,19,24H,13-14H2,1-2H3
InChIKeyXIWUXAVSUFXMJW-UHFFFAOYSA-N
XLogP4.99
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-4-(pyridin-2-ylmethyl)cyclopentane-1,3-dione?
The IUPAC name of 2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-4-(pyridin-2-ylmethyl)cyclopentane-1,3-dione (CID 66683915) is 2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-4-(pyridin-2-ylmethyl)cyclopentane-1,3-dione.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-4-(pyridin-2-ylmethyl)cyclopentane-1,3-dione?
The canonical SMILES for 2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-4-(pyridin-2-ylmethyl)cyclopentane-1,3-dione is Cc1cc(-c2ccc(F)cc2)cc(C)c1C1C(=O)CC(Cc2ccccn2)C1=O.
What is the InChIKey of 2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-4-(pyridin-2-ylmethyl)cyclopentane-1,3-dione?
The InChIKey is XIWUXAVSUFXMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO2/c1-15-11-18(17-6-8-20(26)9-7-17)12-16(2)23(15)24-22(28)14-19(25(24)29)13-21-5-3-4-10-27-21/h3-12,19,24H,13-14H2,1-2H3.
What are the key properties of 2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-4-(pyridin-2-ylmethyl)cyclopentane-1,3-dione?
2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-4-(pyridin-2-ylmethyl)cyclopentane-1,3-dione has a molecular weight of 387.45 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-4-(pyridin-2-ylmethyl)cyclopentane-1,3-dione is sourced from PubChem (CID 66683915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).